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Euphosantianane A
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)CC(C)C)[C@]1(OC(=O)C)[C@H](OC(=O)C)C[C@H]3[C@@H]([C@H]1[C@](C2=O)(C)OC(=O)C)C3(C)C)O |
|---|---|
| InChI | InChI=1S/C33H48O12/c1-11-22(37)42-26-16(4)14-32(40)25(26)28(43-23(38)12-15(2)3)33(45-19(7)36)21(41-17(5)34)13-20-24(30(20,8)9)27(33)31(10,29(32)39)44-18(6)35/h15-16,20-21,24-28,40H,11-14H2,1-10H3/t16-,20-,21+,24-,25+,26-,27-,28+,31-,32+,33-/m0/s1 |
| InChIKey | SPVOUBINJZGKKS-MHMDGURQSA-N |
| Formula | C33H48O12 |
| HBA | 12 |
| HBD | 1 |
| MW | 636.74 |
| Rotatable Bonds | 8 |
| TPSA | 168.8 |
| LogP | 3.08 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 636.31 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia sanctae-catharinae | Euphorbiaceae | Plantae | 3990 |
Showing of synonyms
Euphosantianane A
No compound-protein relationship available.
SMILES: C12C(C1)CCC3C2CC(=O)C4C(C3)CCC4
Level: 0
Mol. Weight: 636.74 g/mol
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.36
- Plasma Protein Binding
- 98.49
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.67
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.43
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.92
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.38
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -12955.31
- Rat (Acute)
- 4.53
- Rat (Chronic Oral)
- 2.62
- Fathead Minnow
- 32.74
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 266.83
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.51
- Log(P)
- 4.82
- Log S
- -4.91
- Log(Vapor Pressure)
- -13.55
- Melting Point
- 186.59
- pKa Acid
- 7.26
- pKa Basic
- 1.84